[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methanol

• ChemBase编号: 44882
• 分子式: C9H12ClNO3
• 平均质量: 217.64948
• 单一同位素质量: 217.05057093
• SMILES: c1cnc(c(c1CO)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(CO)ccnc1Cl)OC
• InChI: InChI=1S/C9H12ClNO3/c1-13-9(14-2)7-6(5-12)3-4-11-8(7)10/h3-4,9,12H,5H2,1-2H3
• InChIKey: AETBLKFNUDOPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methanol
• IUPAC传统名: [2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methanol
• 别名: (2-Chloro-3-(dimethoxymethyl)pyridin-4-yl)methanol; (2-Chloro-3-(dimethoxymethyl)pyridin-4-yl)methanol

登记号

• MDL号: MFCD12922739
• PubChem SID: 162049645
• PubChem CID: 46737864

理论计算性质

• Acid pKa: 14.527078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96712
• LogD (pH = 7.4): 0.9671247
• Log P: 0.96712476
• 摩尔折射率: 53.9313 cm^3
• 极化性: 20.80358 Å^3
• 极化表面积: 51.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H12ClNO3

详细说明

Sigma Aldrich - ADE000673

Other Notes
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